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邻氯甲基苯酚与锡反应合成了四(邻羟基苄基)锡,经X-射线方法测定其晶体结构。晶体属四方晶系,空间群为I4(1)/ a,晶体学参数:a=1.96881(18)nm,b=1.96881(18)nm,c=0.59392(8)nm,V=2.3022(4)nm~3,Z=4,D_x=1.567g/cm~3μ(Mo Kα)=11.43 cm~(-1),F(000)=1096,R_1=0.0240,wR_2=0.0642。中心锡原子与亚甲基碳原子构成畸型四面体。从头计算分子结构的量子化学,探讨化合物的稳定性、分子轨道能量、原子净电荷布居规律以及一些前沿分子轨道的组成特征。
Ortho-chloromethylphenol reacted with tin to synthesize tetrakis (o-hydroxybenzyl) tin and its crystal structure was determined by X-ray method. The crystal belongs to the tetragonal system with a space group of I4 (1) / a. The crystallographic parameters are: a = 1.96881 (18) nm, b = 1.96881 (18) nm, c = 0.59392 (8) nm, nm = 3, Z = 4, D_x = 1.567g / cm ~ 3μ (Mo Kα) = 11.43 cm -1, F (000) = 1096, R_1 = 0.0240, wR_2 = 0.0642. Center tin atoms and methylene carbon atoms form a deformed tetrahedron. Determine the quantum chemistry of the molecular structure ab initio, and discuss the stability of the compound, molecular orbital energy, the law of the atomic net charge and the composition of some frontier molecular orbitals.